(E)-4-[(3-bromoquinolin-8-yl)amino]but-2-enoic acid

C13H11BrN2O2 — CID 103267533

IUPAC(E)-4-[(3-bromoquinolin-8-yl)amino]but-2-enoic acid
SMILESO=C(O)/C=C/CNc1cccc2cc(Br)cnc12
InChIInChI=1S/C13H11BrN2O2/c14-10-7-9-3-1-4-11(13(9)16-8-10)15-6-2-5-12(17)18/h1-5,7-8,15H,6H2,(H,17,18)/b5-2+
InChIKeyHWIXZAMICAYYBC-GORDUTHDSA-N
MW307.15 g/mol
LogP3.05
Rot. Bonds4

About (E)-4-[(3-bromoquinolin-8-yl)amino]but-2-enoic acid

(E)-4-[(3-bromoquinolin-8-yl)amino]but-2-enoic acid (PubChem CID 103267533) has the molecular formula C13H11BrN2O2 and a molecular weight of 307.15 g/mol. Its IUPAC name is (E)-4-[(3-bromoquinolin-8-yl)amino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(3-bromoquinolin-8-yl)amino]but-2-enoic acid
PubChem CID103267533
Molecular FormulaC13H11BrN2O2
Molecular Weight307.15 g/mol
Exact Mass306.00
IUPAC Name(E)-4-[(3-bromoquinolin-8-yl)amino]but-2-enoic acid
SMILESO=C(O)/C=C/CNc1cccc2cc(Br)cnc12
InChIInChI=1S/C13H11BrN2O2/c14-10-7-9-3-1-4-11(13(9)16-8-10)15-6-2-5-12(17)18/h1-5,7-8,15H,6H2,(H,17,18)/b5-2+
InChIKeyHWIXZAMICAYYBC-GORDUTHDSA-N
XLogP3.05
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.15
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-4-[(3-bromoquinolin-8-yl)amino]-2-ethylbut-2-enoic acid
CID 103267539
5-[(3-bromoquinolin-8-yl)amino]pentanoic acid
CID 116784480
5-[[(3-bromoquinolin-8-yl)amino]methyl]furan-2-carboxylic acid
CID 116783544
methyl (E)-3-[(3-bromoquinolin-8-yl)amino]prop-2-enoate
CID 103267542
[1-[[(3-bromoquinolin-8-yl)amino]methyl]cyclohexyl]methanol
CID 116783182
3-bromo-N-hept-6-enylquinolin-8-amine
CID 107007179
2-[(3-bromoquinolin-8-yl)amino]-N-(2-methylbutan-2-yl)acetamide
CID 116784232
4-bromo-N-(3-bromoquinolin-8-yl)benzamide
CID 116784626
2-[(3-bromoquinolin-8-yl)amino]-1-morpholin-4-ylethanone
CID 116784204
3-bromo-N-phenylquinolin-8-amine
CID 86754991
(2S)-2-[(3-bromoquinolin-8-yl)carbamoylamino]-3-hydroxypropanoic acid
CID 104893264
N-(3-bromoquinolin-8-yl)-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 116784789

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(3-bromoquinolin-8-yl)amino]but-2-enoic acid?
The IUPAC name of (E)-4-[(3-bromoquinolin-8-yl)amino]but-2-enoic acid (CID 103267533) is (E)-4-[(3-bromoquinolin-8-yl)amino]but-2-enoic acid.
What is the SMILES notation for (E)-4-[(3-bromoquinolin-8-yl)amino]but-2-enoic acid?
The canonical SMILES for (E)-4-[(3-bromoquinolin-8-yl)amino]but-2-enoic acid is O=C(O)/C=C/CNc1cccc2cc(Br)cnc12.
What is the InChIKey of (E)-4-[(3-bromoquinolin-8-yl)amino]but-2-enoic acid?
The InChIKey is HWIXZAMICAYYBC-GORDUTHDSA-N. The full InChI is InChI=1S/C13H11BrN2O2/c14-10-7-9-3-1-4-11(13(9)16-8-10)15-6-2-5-12(17)18/h1-5,7-8,15H,6H2,(H,17,18)/b5-2+.
What are the key properties of (E)-4-[(3-bromoquinolin-8-yl)amino]but-2-enoic acid?
(E)-4-[(3-bromoquinolin-8-yl)amino]but-2-enoic acid has a molecular weight of 307.15 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(3-bromoquinolin-8-yl)amino]but-2-enoic acid is sourced from PubChem (CID 103267533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).